PubChemLite - Hapalindole g (C21H23ClN2)

Structural Information

Molecular Formula

SMILES

C[C@@]1([C@@H](C[C@H]2[C@H]([C@H]1[N+]#[C-])C3=CNC4=CC=CC(=C43)C2(C)C)Cl)C=C

InChI

InChI=1S/C21H23ClN2/c1-6-21(4)16(22)10-14-18(19(21)23-5)12-11-24-15-9-7-8-13(17(12)15)20(14,2)3/h6-9,11,14,16,18-19,24H,1,10H2,2-4H3/t14-,16+,18+,19+,21-/m0/s1

InChIKey

UGBGKUYYYCTXAK-DBKAPMEGSA-N

Compound name

(2S,3R,4R,5R,7S)-5-chloro-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	339.16225	177.5
[M+Na]+	361.14419	192.6
[M+NH4]+	356.18879	186.8
[M+K]+	377.11813	179.7
[M-H]-	337.14769	174.1
[M+Na-2H]-	359.12964	179.9
[M]+	338.15442	178.7
[M]-	338.15552	178.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.16225

177.5

[M+Na]+

361.14419

192.6

[M+NH4]+

356.18879

186.8

[M+K]+

377.11813

179.7

[M-H]-

337.14769

174.1

[M+Na-2H]-

359.12964

179.9

[M]+

338.15442

178.7

[M]-

338.15552

178.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Hapalindole g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe